3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile

C23H27N3O2 — CID 56532537

IUPAC3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)C(Oc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c1-18(2)21(17-24)25-13-15-26(16-14-25)23(27)22(19-9-5-3-6-10-19)28-20-11-7-4-8-12-20/h3-12,18,21-22H,13-16H2,1-2H3
InChIKeyUWLMGUGRSIYIDD-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.50
Rot. Bonds6

About 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile

3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile (PubChem CID 56532537) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile
PubChem CID56532537
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile
SMILESCC(C)C(C#N)N1CCN(C(=O)C(Oc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O2/c1-18(2)21(17-24)25-13-15-26(16-14-25)23(27)22(19-9-5-3-6-10-19)28-20-11-7-4-8-12-20/h3-12,18,21-22H,13-16H2,1-2H3
InChIKeyUWLMGUGRSIYIDD-UHFFFAOYSA-N
XLogP3.50
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethoxy]benzonitrile
CID 7697193
4-[4-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 71901975
2-[4-[2-(2,3-dichlorophenoxy)propanoyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585922
benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 56585978
2-(4-methylsulfonylphenoxy)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 51210306
(2S)-3-methyl-2-[4-[(2S)-2-pyridin-2-ylsulfanylpropanoyl]piperazin-1-yl]butanenitrile
CID 97030708
1-(3-methylpiperazin-1-yl)-2-phenoxy-2-phenylethanone
CID 119578300
3-methyl-1-(2-phenoxy-2-phenylacetyl)pyrrolidine-3-carboxylic acid
CID 119256533
1-(2,2-dimethylmorpholin-4-yl)-2-phenoxy-2-phenylethanone
CID 55763984
1-[4-(methylamino)piperidin-1-yl]-2-phenyl-2-(3-propan-2-ylphenoxy)ethanone
CID 119560633
2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 56532555
1-[4-(1-aminopropan-2-yl)piperazin-1-yl]-2-methoxy-2-phenylethanone
CID 63337963

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile (CID 56532537) is 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile is CC(C)C(C#N)N1CCN(C(=O)C(Oc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile?
The InChIKey is UWLMGUGRSIYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18(2)21(17-24)25-13-15-26(16-14-25)23(27)22(19-9-5-3-6-10-19)28-20-11-7-4-8-12-20/h3-12,18,21-22H,13-16H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile?
3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile has a molecular weight of 377.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(2-phenoxy-2-phenylacetyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 56532537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).